[(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate

C17H13Cl3O3 — CID 101115504

IUPAC[(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
SMILESO=C(O[C@H]([C@H]1O[C@H]1c1ccccc1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C17H13Cl3O3/c18-17(19,20)15(23-16(21)12-9-5-2-6-10-12)14-13(22-14)11-7-3-1-4-8-11/h1-10,13-15H/t13-,14-,15+/m0/s1
InChIKeyVJLFCCJKNCCTAD-SOUVJXGZSA-N
MW371.65 g/mol
LogP4.72
Rot. Bonds4

About [(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate

[(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate (PubChem CID 101115504) has the molecular formula C17H13Cl3O3 and a molecular weight of 371.65 g/mol. Its IUPAC name is [(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
PubChem CID101115504
Molecular FormulaC17H13Cl3O3
Molecular Weight371.65 g/mol
Exact Mass369.99
IUPAC Name[(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
SMILESO=C(O[C@H]([C@H]1O[C@H]1c1ccccc1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C17H13Cl3O3/c18-17(19,20)15(23-16(21)12-9-5-2-6-10-12)14-13(22-14)11-7-3-1-4-8-11/h1-10,13-15H/t13-,14-,15+/m0/s1
InChIKeyVJLFCCJKNCCTAD-SOUVJXGZSA-N
XLogP4.72
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.65
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate?
The IUPAC name of [(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate (CID 101115504) is [(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate.
What is the SMILES notation for [(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate?
The canonical SMILES for [(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate is O=C(O[C@H]([C@H]1O[C@H]1c1ccccc1)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of [(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate?
The InChIKey is VJLFCCJKNCCTAD-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H13Cl3O3/c18-17(19,20)15(23-16(21)12-9-5-2-6-10-12)14-13(22-14)11-7-3-1-4-8-11/h1-10,13-15H/t13-,14-,15+/m0/s1.
What are the key properties of [(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate?
[(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate has a molecular weight of 371.65 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trichloro-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl] benzoate is sourced from PubChem (CID 101115504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).